N-[2-(dimethylamino)ethyl]-3-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide

C27H33N5O4 — CID 93134949

About N-[2-(dimethylamino)ethyl]-3-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide

N-[2-(dimethylamino)ethyl]-3-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide (PubChem CID 93134949) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-3-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide
• PubChem CID: 93134949
• Molecular Formula: C27H33N5O4
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.25
• IUPAC Name: N-[2-(dimethylamino)ethyl]-3-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide
• SMILES: CCN1C(=O)N[C@@H](c2cccc(Oc3ccccc3)c2)C2=C1CN(CCC(=O)NCCN(C)C)C2=O
• InChI: InChI=1S/C27H33N5O4/c1-4-32-22-18-31(15-13-23(33)28-14-16-30(2)3)26(34)24(22)25(29-27(32)35)19-9-8-12-21(17-19)36-20-10-6-5-7-11-20/h5-12,17,25H,4,13-16,18H2,1-3H3,(H,28,33)(H,29,35)/t25-/m0/s1
• InChIKey: AAJFECXZHZGAOI-VWLOTQADSA-N
• XLogP: 2.73
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide (CID 93134949) is N-[2-(dimethylamino)ethyl]-3-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide is CCN1C(=O)N[C@@H](c2cccc(Oc3ccccc3)c2)C2=C1CN(CCC(=O)NCCN(C)C)C2=O.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide?

The InChIKey is AAJFECXZHZGAOI-VWLOTQADSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-4-32-22-18-31(15-13-23(33)28-14-16-30(2)3)26(34)24(22)25(29-27(32)35)19-9-8-12-21(17-19)36-20-10-6-5-7-11-20/h5-12,17,25H,4,13-16,18H2,1-3H3,(H,28,33)(H,29,35)/t25-/m0/s1.

What are the key properties of N-[2-(dimethylamino)ethyl]-3-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide?

N-[2-(dimethylamino)ethyl]-3-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide has a molecular weight of 491.59 g/mol, XLogP of 2.73, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-3-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide is sourced from PubChem (CID 93134949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).